endo-TS1 replicating G03 lit calc( Lit: E = -823.545644624, G = -823.400723), Single point at lit geometry, sphere 13, 2e integrals: -14, SCF acc -10 , E = -823.545644658, G =-823.400166. GN 0.001477270
DOI: 10.14469/hpc/12806 Metadata
Created: 2023-07-05 15:19
Last modified: 2023-09-06 08:59
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian 16 (C01) calculation. Increaded SCF and integral accuracy has only a small effect.
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| endo-TS1-OBS-IEFPCM.gjf | 1KB | chemical/x-gaussian-input | Gaussian input file |
| endo-TS1-OBS-IEFPCM.log | 2MB | chemical/x-gaussian-log | Gaussian log file |
| endo-TS1-OBS-IEFPCM.fchk | 3MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
| opt.cml | 3KB | chemical/x-cml | Optimised geometry |
Member of collection / collaboration
| DOI | Description |
|---|---|
| 10.14469/hpc/13221 | Mechanism of the Swern oxidation: replicating the original G03 calculations, endo-isomer |
Subject Keywords
| Keyword | Value |
|---|---|
| Gibbs_Energy | -823.400166 |
| inchi | InChI=1S/C7H7O.C2H5S/c8-6-7-4-2-1-3-5-7;1-3-2/h1-5H,6H2;1H2,2H3 |
| inchikey | FYDBOVZHGMIMCA-UHFFFAOYSA-N |